5-[2-(dimethylamino)propanoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 855992
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(nn(c1CCN(C(=O)C(N(C)C)C)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CN(C(C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(23(2)3)20(26)24-13-11-18-17(14-24)19(21(27)28)22-25(18)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,15H,7,10-14H2,1-3H3,(H,27,28)
• InChIKey: FOTKANABBBIQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)propanoyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(dimethylamino)propanoyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[2-(dimethylamino)propanoyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1321986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46730632
• LogD (pH = 7.4): -0.581885
• Log P: -0.4693901
• 摩尔折射率: 119.8485 cm^3
• 极化性: 41.181026 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7